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Title of Journal: Math Program

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Abbravation: Mathematical Programming

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Springer-Verlag

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DOI

10.1007/bf02969623

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1436-4646

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Largescale semidefinite programs in electronic st

Authors: Mituhiro Fukuda Bastiaan J Braams Maho Nakata Michael L Overton Jerome K Percus Makoto Yamashita Zhengji Zhao
Publish Date: 2006/09/19
Volume: 109, Issue: 2-3, Pages: 553-580
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Abstract

It has been a longtime dream in electronic structure theory in physical chemistry/chemical physics to compute ground state energies of atomic and molecular systems by employing a variational approach in which the twobody reduced density matrix RDM is the unknown variable Realization of the RDM approach has benefited greatly from recent developments in semidefinite programming SDP We present the actual state of this new application of SDP as well as the formulation of these SDPs which can be arbitrarily large Numerical results using parallel computation on high performance computers are given The RDM method has several advantages including robustness and provision of high accuracy compared to traditional electronic structure methods although its computational time and memory consumption are still extremely large

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  2. Some computationally relevant group theoretic structures of fixed charge problems
  3. Applications of convex analysis within mathematics
  4. A distributionally robust perspective on uncertainty quantification and chance constrained programming
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  11. Using cuts for mixed integer knapsack sets to generate cuts for mixed integer polyhedral conic sets
  12. A robust and efficient method for solving point distance problems by homotopy
  13. A nonmonotone GRASP
  14. Extreme point inequalities and geometry of the rank sparsity ball
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  19. Simple integer recourse models: convexity and convex approximations
  20. A model of the coNP-complete non-Hamilton tour decision problem for directed graphs
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  23. Accelerating the cubic regularization of Newton’s method on convex problems
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